1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea

C11H18N4S — CID 93032930

IUPAC1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea
SMILESC/C=C(C)\C=N\NC(=S)N/N=C/C(C)=C\C
InChIInChI=1S/C11H18N4S/c1-5-9(3)7-12-14-11(16)15-13-8-10(4)6-2/h5-8H,1-4H3,(H2,14,15,16)/b9-5-,10-6-,12-7+,13-8+
InChIKeyVKKBIRXLLDWTPL-CJIVFJLOSA-N
MW238.36 g/mol
LogP2.35
Rot. Bonds4

About 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea

1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea (PubChem CID 93032930) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea
PubChem CID93032930
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea
SMILESC/C=C(C)\C=N\NC(=S)N/N=C/C(C)=C\C
InChIInChI=1S/C11H18N4S/c1-5-9(3)7-12-14-11(16)15-13-8-10(4)6-2/h5-8H,1-4H3,(H2,14,15,16)/b9-5-,10-6-,12-7+,13-8+
InChIKeyVKKBIRXLLDWTPL-CJIVFJLOSA-N
XLogP2.35
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N,N'-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]oxamide
CID 98573396
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
1-[(E)-[(Z)-2,4-dimethylpent-2-enylidene]amino]-3-(2,6-dimethylphenyl)thiourea
CID 135138920
[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea
CID 724551
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895
copper(1+);1-methyl-3-[1-(methylcarbamothioylhydrazinylidene)propan-2-ylideneamino]thiourea
CID 87570295
copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 177393867
1-(but-2-enylideneamino)-3-methylthiourea
CID 3644259
1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356611
1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356298

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea?
The IUPAC name of 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea (CID 93032930) is 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea.
What is the SMILES notation for 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea?
The canonical SMILES for 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea is C/C=C(C)\C=N\NC(=S)N/N=C/C(C)=C\C.
What is the InChIKey of 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea?
The InChIKey is VKKBIRXLLDWTPL-CJIVFJLOSA-N. The full InChI is InChI=1S/C11H18N4S/c1-5-9(3)7-12-14-11(16)15-13-8-10(4)6-2/h5-8H,1-4H3,(H2,14,15,16)/b9-5-,10-6-,12-7+,13-8+.
What are the key properties of 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea?
1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea has a molecular weight of 238.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-[(Z)-2-methylbut-2-enylidene]amino]thiourea is sourced from PubChem (CID 93032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).