[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride

C10H15ClN6S — CID 54600853

IUPAC[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(NC(N)=S)cc1.Cl
InChIInChI=1S/C10H14N6S.ClH/c1-6(15-16-9(11)12)7-2-4-8(5-3-7)14-10(13)17;/h2-5H,1H3,(H4,11,12,16)(H3,13,14,17);1H/b15-6+;
InChIKeyNIDJHSWMAVQHKT-AWXXIEIHSA-N
MW286.79 g/mol
LogP0.76
Rot. Bonds3

About [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride

[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride (PubChem CID 54600853) has the molecular formula C10H15ClN6S and a molecular weight of 286.79 g/mol. Its IUPAC name is [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride.

Molecular Properties

Compound Name[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride
PubChem CID54600853
Molecular FormulaC10H15ClN6S
Molecular Weight286.79 g/mol
Exact Mass286.08
IUPAC Name[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride
SMILESC/C(=N\N=C(N)N)c1ccc(NC(N)=S)cc1.Cl
InChIInChI=1S/C10H14N6S.ClH/c1-6(15-16-9(11)12)7-2-4-8(5-3-7)14-10(13)17;/h2-5H,1H3,(H4,11,12,16)(H3,13,14,17);1H/b15-6+;
InChIKeyNIDJHSWMAVQHKT-AWXXIEIHSA-N
XLogP0.76
TPSA114.81 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-methylurea
CID 90261043
1-(4-bromophenyl)-3-[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 25131059
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 74390808
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-(4-isocyanophenyl)urea
CID 123570026
1-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[(Z)-N-(diaminomethylideneamino)-C-phenylcarbonimidoyl]phenyl]urea
CID 123506865
1-[4-(N-carbamimidoyl-C-methylcarbonimidoyl)phenyl]-3-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 59997764
2-[(E)-1-(4-phenylphenyl)ethylideneamino]guanidine;hydrochloride
CID 54612215
1-[4-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-3-[4-[N-(diaminomethylideneamino)-C-propylcarbonimidoyl]phenyl]urea
CID 74389792
2-[(E)-1-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine;hydrochloride
CID 45261938
2-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]guanidine
CID 9017548
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
CID 45265177

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride?
The IUPAC name of [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride (CID 54600853) is [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride.
What is the SMILES notation for [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride?
The canonical SMILES for [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride is C/C(=N\N=C(N)N)c1ccc(NC(N)=S)cc1.Cl.
What is the InChIKey of [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride?
The InChIKey is NIDJHSWMAVQHKT-AWXXIEIHSA-N. The full InChI is InChI=1S/C10H14N6S.ClH/c1-6(15-16-9(11)12)7-2-4-8(5-3-7)14-10(13)17;/h2-5H,1H3,(H4,11,12,16)(H3,13,14,17);1H/b15-6+;.
What are the key properties of [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride?
[4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride has a molecular weight of 286.79 g/mol, XLogP of 0.76, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]thiourea;hydrochloride is sourced from PubChem (CID 54600853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).