(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea

C5H13N5S — CID 144561833

IUPAC(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea
SMILESCC(C)N(N)/C(N)=N/C(N)=S
InChIInChI=1S/C5H13N5S/c1-3(2)10(8)4(6)9-5(7)11/h3H,8H2,1-2H3,(H4,6,7,9,11)
InChIKeyATFCHEKZIUPFQO-UHFFFAOYSA-N
MW175.26 g/mol
LogP-0.87
Rot. Bonds1

About (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea

(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea (PubChem CID 144561833) has the molecular formula C5H13N5S and a molecular weight of 175.26 g/mol. Its IUPAC name is (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea.

Molecular Properties

Compound Name(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea
PubChem CID144561833
Molecular FormulaC5H13N5S
Molecular Weight175.26 g/mol
Exact Mass175.09
IUPAC Name(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea
SMILESCC(C)N(N)/C(N)=N/C(N)=S
InChIInChI=1S/C5H13N5S/c1-3(2)10(8)4(6)9-5(7)11/h3H,8H2,1-2H3,(H4,6,7,9,11)
InChIKeyATFCHEKZIUPFQO-UHFFFAOYSA-N
XLogP-0.87
TPSA93.66 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

5-[Amino(propyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 90063608
3-[amino(propan-2-yl)amino]-2H-1,2,4-oxadiazole-5-thione
CID 90063757
5-[Amino(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 90063776
5-[Amino(ethyl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 90063962
5-[Methyl(propan-2-yl)amino]-1,2-dihydro-1,2,4-triazole-3-thione
CID 118244959
N-[[amino(propan-2-yl)amino]-(hydroxyamino)methylidene]ethanethioamide
CID 144561814
1-Amino-3-(diaminomethylidene)-1-propan-2-ylguanidine
CID 144894440

Frequently Asked Questions

What is the IUPAC name of (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea?
The IUPAC name of (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea (CID 144561833) is (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea.
What is the SMILES notation for (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea?
The canonical SMILES for (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea is CC(C)N(N)/C(N)=N/C(N)=S.
What is the InChIKey of (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea?
The InChIKey is ATFCHEKZIUPFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N5S/c1-3(2)10(8)4(6)9-5(7)11/h3H,8H2,1-2H3,(H4,6,7,9,11).
What are the key properties of (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea?
(E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea has a molecular weight of 175.26 g/mol, XLogP of -0.87, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[amino-[amino(propan-2-yl)amino]methylidene]thiourea is sourced from PubChem (CID 144561833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).