[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea

C4H11N9S3 — CID 163431315

IUPAC[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea
SMILESNC(=S)NN=C(N)N(NC(N)=S)NC(N)=S
InChIInChI=1S/C4H11N9S3/c5-1(9-10-2(6)14)13(11-3(7)15)12-4(8)16/h(H2,5,9)(H3,6,10,14)(H3,7,11,15)(H3,8,12,16)
InChIKeyAQSMYVMRXPIAJP-UHFFFAOYSA-N
MW281.40 g/mol
LogP-3.15
Rot. Bonds1

About [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea

[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea (PubChem CID 163431315) has the molecular formula C4H11N9S3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea.

Molecular Properties

Compound Name[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea
PubChem CID163431315
Molecular FormulaC4H11N9S3
Molecular Weight281.40 g/mol
Exact Mass281.03
IUPAC Name[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea
SMILESNC(=S)NN=C(N)N(NC(N)=S)NC(N)=S
InChIInChI=1S/C4H11N9S3/c5-1(9-10-2(6)14)13(11-3(7)15)12-4(8)16/h(H2,5,9)(H3,6,10,14)(H3,7,11,15)(H3,8,12,16)
InChIKeyAQSMYVMRXPIAJP-UHFFFAOYSA-N
XLogP-3.15
TPSA155.77 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.40
LogP ≤ 5-3.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

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

[(E)-3-oxobutan-2-ylideneamino]thiourea
CID 12861991
(3-methylbutan-2-ylideneamino)thiourea
CID 4209785
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
(3-nitrosobutan-2-ylideneamino)thiourea
CID 54079980
[carbamimidoyl-(carbamothioylamino)amino]urea
CID 149435680
(1-phenylethylideneamino)thiourea
CID 912962
[(Z)-1,1-diethoxypropan-2-ylideneamino]thiourea
CID 6305857
[(Z)-[(2Z)-2-hydroxyiminopentan-3-ylidene]amino]thiourea
CID 135484991
[(E)-[(1E)-1-(carbamothioylhydrazinylidene)pentan-2-ylidene]amino]thiourea
CID 23266274
[(Z)-1-(3,5-dihydroxyphenyl)ethylideneamino]thiourea
CID 23024423
N'-(carbamothioylamino)carbamimidothioate;tetrapropylazanium
CID 139062015
[(E)-1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea
CID 6379335

Frequently Asked Questions

What is the IUPAC name of [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea?
The IUPAC name of [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea (CID 163431315) is [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea.
What is the SMILES notation for [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea?
The canonical SMILES for [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea is NC(=S)NN=C(N)N(NC(N)=S)NC(N)=S.
What is the InChIKey of [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea?
The InChIKey is AQSMYVMRXPIAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N9S3/c5-1(9-10-2(6)14)13(11-3(7)15)12-4(8)16/h(H2,5,9)(H3,6,10,14)(H3,7,11,15)(H3,8,12,16).
What are the key properties of [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea?
[[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea has a molecular weight of 281.40 g/mol, XLogP of -3.15, 1 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[bis(carbamothioylamino)amino]methylidene]amino]thiourea is sourced from PubChem (CID 163431315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).